REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v9x_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 3.775 124.281 120.500 0.010 0.000 2.457 2 R HA 0.616 4.956 4.340 0.000 0.000 0.284 2 R C -0.658 175.645 176.300 0.004 0.000 1.024 2 R CA -0.693 55.415 56.100 0.014 0.000 1.025 2 R CB 1.044 31.350 30.300 0.010 0.000 1.063 2 R HN 0.760 nan 8.270 nan 0.000 0.493 3 L N 2.840 124.055 121.223 -0.014 0.000 2.455 3 L HA 0.080 4.420 4.340 0.000 0.000 0.272 3 L C 1.035 177.913 176.870 0.013 0.000 1.174 3 L CA -0.488 54.329 54.840 -0.039 0.000 0.869 3 L CB 0.099 42.062 42.059 -0.159 0.000 1.130 3 L HN 0.735 nan 8.230 nan 0.000 0.474 4 C N 0.529 119.841 119.300 0.021 0.000 2.563 4 C HA 0.184 4.644 4.460 0.000 0.000 0.358 4 C C 1.707 176.721 174.990 0.041 0.000 1.336 4 C CA -0.477 58.561 59.018 0.032 0.000 2.454 4 C CB 0.711 28.471 27.740 0.033 0.000 2.448 4 C HN 0.937 nan 8.230 nan 0.000 0.670 5 D N 1.289 121.715 120.400 0.045 0.000 2.133 5 D HA -0.300 4.340 4.640 0.000 0.000 0.192 5 D C 1.893 178.224 176.300 0.051 0.000 1.001 5 D CA 2.179 56.209 54.000 0.050 0.000 0.844 5 D CB -0.626 40.201 40.800 0.044 0.000 0.944 5 D HN 0.824 nan 8.370 nan 0.000 0.447 6 R N 0.894 121.423 120.500 0.050 0.000 2.083 6 R HA -0.168 4.172 4.340 0.000 0.000 0.237 6 R C 1.496 177.843 176.300 0.079 0.000 1.137 6 R CA 2.016 58.150 56.100 0.056 0.000 0.951 6 R CB -0.396 29.935 30.300 0.051 0.000 0.851 6 R HN 0.061 nan 8.270 nan 0.000 0.434 7 D N 0.091 120.544 120.400 0.088 0.000 2.183 7 D HA -0.072 4.569 4.640 0.000 0.000 0.203 7 D C 1.936 178.319 176.300 0.138 0.000 0.969 7 D CA 1.214 55.304 54.000 0.149 0.000 0.842 7 D CB -0.067 40.815 40.800 0.137 0.000 0.957 7 D HN 0.359 nan 8.370 nan 0.000 0.484 8 I N 1.197 121.785 120.570 0.029 0.000 2.163 8 I HA -0.264 3.907 4.170 0.000 0.000 0.243 8 I C 2.236 178.385 176.117 0.054 0.000 1.085 8 I CA 1.251 62.538 61.300 -0.022 0.000 1.347 8 I CB -0.226 37.781 38.000 0.012 0.000 1.044 8 I HN -0.032 nan 8.210 nan 0.000 0.408 9 E N 0.844 121.085 120.200 0.068 0.000 2.110 9 E HA -0.228 4.122 4.350 0.000 0.000 0.193 9 E C 2.342 178.992 176.600 0.084 0.000 0.988 9 E CA 1.291 57.729 56.400 0.064 0.000 0.804 9 E CB -0.216 29.515 29.700 0.052 0.000 0.745 9 E HN 0.541 nan 8.360 nan 0.000 0.458 10 A N 0.680 123.574 122.820 0.123 0.000 1.902 10 A HA -0.180 4.140 4.320 0.000 0.000 0.217 10 A C 1.676 179.338 177.584 0.129 0.000 1.181 10 A CA 1.216 53.323 52.037 0.117 0.000 0.623 10 A CB -0.920 18.163 19.000 0.137 0.000 0.818 10 A HN 0.325 nan 8.150 nan 0.000 0.443 11 W N 0.029 121.293 121.300 -0.059 0.000 2.388 11 W HA -0.017 4.643 4.660 0.000 0.000 0.294 11 W C 2.068 178.531 176.519 -0.093 0.000 1.212 11 W CA 1.065 58.359 57.345 -0.084 0.000 1.271 11 W CB -0.657 28.726 29.460 -0.128 0.000 1.126 11 W HN 0.231 nan 8.180 nan 0.000 0.535 12 L N -0.355 120.944 121.223 0.125 0.000 2.056 12 L HA -0.213 4.127 4.340 0.000 0.000 0.207 12 L C 2.106 178.989 176.870 0.023 0.000 1.078 12 L CA 1.317 56.183 54.840 0.043 0.000 0.749 12 L CB -0.828 41.244 42.059 0.021 0.000 0.901 12 L HN -0.130 nan 8.230 nan 0.000 0.433 13 D N -0.066 120.348 120.400 0.023 0.000 2.117 13 D HA -0.231 4.409 4.640 0.000 0.000 0.197 13 D C 2.023 178.311 176.300 -0.020 0.000 0.987 13 D CA 1.202 55.203 54.000 0.002 0.000 0.829 13 D CB -0.036 40.767 40.800 0.005 0.000 0.961 13 D HN 0.334 nan 8.370 nan 0.000 0.460 14 E N -0.318 119.858 120.200 -0.041 0.000 2.338 14 E HA -0.030 4.320 4.350 0.000 0.000 0.197 14 E C 1.112 177.668 176.600 -0.073 0.000 1.007 14 E CA 0.812 57.162 56.400 -0.083 0.000 0.849 14 E CB -0.073 29.528 29.700 -0.166 0.000 0.774 14 E HN 0.300 nan 8.360 nan 0.000 0.506 15 G N 0.733 109.508 108.800 -0.041 0.000 2.148 15 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 15 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 15 G C 0.867 175.749 174.900 -0.029 0.000 0.981 15 G CA 0.530 45.613 45.100 -0.029 0.000 0.670 15 G HN 0.233 nan 8.290 nan 0.000 0.528 16 R N -1.045 119.428 120.500 -0.045 0.000 2.070 16 R HA 0.074 4.414 4.340 0.000 0.000 0.232 16 R C 1.431 177.785 176.300 0.090 0.000 1.138 16 R CA 1.418 57.503 56.100 -0.025 0.000 0.936 16 R CB -0.238 29.964 30.300 -0.164 0.000 0.839 16 R HN 0.558 nan 8.270 nan 0.000 0.429 17 L N 0.786 122.086 121.223 0.128 0.000 2.322 17 L HA 0.278 4.618 4.340 0.000 0.000 0.279 17 L C -0.483 176.388 176.870 0.002 0.000 1.036 17 L CA -0.299 54.569 54.840 0.046 0.000 0.807 17 L CB 1.912 43.939 42.059 -0.053 0.000 1.226 17 L HN 0.136 nan 8.230 nan 0.000 0.433 18 S N 4.603 120.300 115.700 -0.006 0.000 2.541 18 S HA 0.814 5.284 4.470 0.000 0.000 0.280 18 S C -0.853 173.756 174.600 0.015 0.000 1.112 18 S CA -0.717 57.483 58.200 -0.001 0.000 0.925 18 S CB 1.218 64.419 63.200 0.002 0.000 1.067 18 S HN 0.559 nan 8.310 nan 0.000 0.479 19 I N 2.584 123.167 120.570 0.021 0.000 2.499 19 I HA 0.447 4.617 4.170 0.000 0.000 0.288 19 I C -1.038 175.099 176.117 0.034 0.000 1.048 19 I CA -0.678 60.650 61.300 0.046 0.000 1.062 19 I CB 2.027 40.065 38.000 0.064 0.000 1.238 19 I HN 0.631 nan 8.210 nan 0.000 0.426 20 N N 7.349 126.070 118.700 0.034 0.000 2.461 20 N HA 0.387 5.127 4.740 0.000 0.000 0.284 20 N C -2.760 172.764 175.510 0.024 0.000 1.049 20 N CA -1.217 51.846 53.050 0.023 0.000 0.889 20 N CB 2.593 41.088 38.487 0.012 0.000 1.365 20 N HN 0.260 nan 8.380 nan 0.000 0.499 21 P HA 0.121 nan 4.420 nan 0.000 0.271 21 P C -0.172 177.145 177.300 0.027 0.000 1.218 21 P CA -0.324 62.789 63.100 0.021 0.000 0.780 21 P CB 1.445 33.156 31.700 0.019 0.000 0.901 22 R N 3.458 123.973 120.500 0.024 0.000 2.370 22 R HA 0.234 4.574 4.340 0.000 0.000 0.309 22 R C -2.014 174.304 176.300 0.030 0.000 1.059 22 R CA -1.261 54.855 56.100 0.027 0.000 0.981 22 R CB -0.493 29.819 30.300 0.021 0.000 0.972 22 R HN 0.353 nan 8.270 nan 0.000 0.437 23 P HA 0.156 nan 4.420 nan 0.000 0.275 23 P C -2.456 174.864 177.300 0.034 0.000 1.228 23 P CA -1.118 62.005 63.100 0.038 0.000 0.786 23 P CB 0.421 32.150 31.700 0.049 0.000 0.927 24 P HA 0.010 nan 4.420 nan 0.000 0.273 24 P C 0.876 178.194 177.300 0.030 0.000 1.250 24 P CA -0.206 62.910 63.100 0.027 0.000 0.793 24 P CB 0.716 32.430 31.700 0.023 0.000 1.011 25 V N 0.863 120.793 119.914 0.027 0.000 2.453 25 V HA -0.252 3.868 4.120 0.000 0.000 0.252 25 V C 2.314 178.425 176.094 0.028 0.000 1.068 25 V CA 2.134 64.451 62.300 0.028 0.000 1.070 25 V CB -1.341 30.497 31.823 0.024 0.000 0.664 25 V HN 0.561 nan 8.190 nan 0.000 0.461 26 E N -0.196 120.020 120.200 0.025 0.000 2.209 26 E HA -0.152 4.198 4.350 0.000 0.000 0.196 26 E C 2.168 178.784 176.600 0.028 0.000 0.993 26 E CA 0.779 57.193 56.400 0.024 0.000 0.819 26 E CB -0.142 29.571 29.700 0.021 0.000 0.745 26 E HN 0.417 nan 8.360 nan 0.000 0.477 27 R N -0.178 120.342 120.500 0.032 0.000 2.334 27 R HA 0.257 4.597 4.340 0.000 0.000 0.216 27 R C 0.002 176.330 176.300 0.046 0.000 0.905 27 R CA 0.106 56.229 56.100 0.038 0.000 1.064 27 R CB 0.501 30.825 30.300 0.040 0.000 1.046 27 R HN 0.193 nan 8.270 nan 0.000 0.508 28 I N 2.586 123.184 120.570 0.046 0.000 2.390 28 I HA 0.170 4.340 4.170 0.000 0.000 0.283 28 I C -0.941 175.203 176.117 0.045 0.000 1.016 28 I CA -0.790 60.542 61.300 0.054 0.000 1.151 28 I CB 1.167 39.201 38.000 0.057 0.000 1.293 28 I HN 0.064 nan 8.210 nan 0.000 0.458 29 N N 3.745 122.472 118.700 0.044 0.000 2.484 29 N HA 0.739 5.479 4.740 0.000 0.000 0.269 29 N C 0.155 175.685 175.510 0.033 0.000 1.237 29 N CA -0.234 52.837 53.050 0.035 0.000 0.838 29 N CB 1.598 40.101 38.487 0.028 0.000 1.593 29 N HN 0.590 nan 8.380 nan 0.000 0.485 30 G N 0.746 109.563 108.800 0.028 0.000 2.846 30 G HA2 -0.171 3.789 3.960 0.000 0.000 0.317 30 G HA3 -0.171 3.789 3.960 0.000 0.000 0.317 30 G C 0.457 175.374 174.900 0.028 0.000 1.210 30 G CA 1.378 46.492 45.100 0.023 0.000 0.972 30 G HN 1.746 nan 8.290 nan 0.000 0.567 31 A N 0.148 122.984 122.820 0.027 0.000 2.605 31 A HA 0.711 5.031 4.320 0.000 0.000 0.292 31 A C 0.569 178.177 177.584 0.038 0.000 1.055 31 A CA 1.561 53.617 52.037 0.032 0.000 0.969 31 A CB 0.140 19.148 19.000 0.014 0.000 1.236 31 A HN 2.127 nan 8.150 nan 0.000 0.534 32 T N -3.010 111.570 114.554 0.044 0.000 2.896 32 T HA 0.675 5.025 4.350 0.000 0.000 0.297 32 T C -0.962 173.784 174.700 0.078 0.000 1.108 32 T CA -0.691 61.433 62.100 0.040 0.000 1.004 32 T CB 1.791 70.664 68.868 0.009 0.000 1.159 32 T HN 0.255 nan 8.240 nan 0.000 0.499 33 V N 1.869 121.840 119.914 0.095 0.000 2.448 33 V HA 0.425 4.546 4.120 0.000 0.000 0.295 33 V C -0.523 175.610 176.094 0.065 0.000 1.025 33 V CA -0.885 61.480 62.300 0.109 0.000 0.859 33 V CB 1.597 33.535 31.823 0.192 0.000 0.988 33 V HN 0.929 nan 8.190 nan 0.000 0.431 34 D N 3.038 123.470 120.400 0.055 0.000 2.350 34 D HA 0.435 5.075 4.640 0.000 0.000 0.249 34 D C -0.026 176.302 176.300 0.047 0.000 1.119 34 D CA 0.205 54.231 54.000 0.043 0.000 0.886 34 D CB 1.985 42.808 40.800 0.038 0.000 1.195 34 D HN 0.494 nan 8.370 nan 0.000 0.437 35 V N 0.089 120.028 119.914 0.042 0.000 2.919 35 V HA 0.686 4.806 4.120 0.000 0.000 0.316 35 V C -0.027 176.093 176.094 0.043 0.000 1.077 35 V CA -1.034 61.291 62.300 0.041 0.000 0.977 35 V CB 2.216 34.059 31.823 0.033 0.000 1.039 35 V HN 0.336 nan 8.190 nan 0.000 0.441 36 R N 1.314 121.837 120.500 0.039 0.000 2.787 36 R HA 0.681 5.021 4.340 0.000 0.000 0.271 36 R C -1.239 175.086 176.300 0.041 0.000 0.993 36 R CA -1.000 55.126 56.100 0.043 0.000 0.993 36 R CB 2.002 32.324 30.300 0.037 0.000 1.155 36 R HN 0.706 nan 8.270 nan 0.000 0.486 37 L N 1.324 122.583 121.223 0.060 0.000 2.331 37 L HA 0.340 4.680 4.340 0.000 0.000 0.278 37 L C 0.380 177.261 176.870 0.017 0.000 1.106 37 L CA 0.539 55.417 54.840 0.064 0.000 0.824 37 L CB 1.146 43.293 42.059 0.146 0.000 1.142 37 L HN 0.758 nan 8.230 nan 0.000 0.443 38 G N 2.878 111.639 108.800 -0.066 0.000 2.508 38 G HA2 0.133 4.093 3.960 0.000 0.000 0.278 38 G HA3 0.133 4.093 3.960 0.000 0.000 0.278 38 G C 0.293 175.126 174.900 -0.111 0.000 1.389 38 G CA 0.149 45.195 45.100 -0.090 0.000 1.050 38 G HN 0.834 nan 8.290 nan 0.000 0.522 39 N N -1.336 117.309 118.700 -0.092 0.000 2.235 39 N HA 0.094 4.834 4.740 0.000 0.000 0.231 39 N C -0.305 175.216 175.510 0.018 0.000 1.177 39 N CA -0.182 52.902 53.050 0.056 0.000 0.874 39 N CB 0.611 39.172 38.487 0.123 0.000 1.097 39 N HN 0.309 nan 8.380 nan 0.000 0.518 40 K N 0.472 120.688 120.400 -0.306 0.000 2.244 40 K HA 0.455 4.775 4.320 0.000 0.000 0.260 40 K C -1.301 174.954 176.600 -0.575 0.000 0.951 40 K CA -0.437 55.716 56.287 -0.224 0.000 0.826 40 K CB 1.352 33.763 32.500 -0.148 0.000 1.108 40 K HN -0.088 nan 8.250 nan 0.000 0.433 41 F N 0.603 120.518 119.950 -0.059 0.000 2.620 41 F HA 0.586 5.113 4.527 0.000 0.000 0.320 41 F C -0.051 175.713 175.800 -0.061 0.000 1.069 41 F CA -0.967 56.952 58.000 -0.134 0.000 0.953 41 F CB 2.106 40.953 39.000 -0.255 0.000 1.322 41 F HN 0.205 nan 8.300 nan 0.000 0.479 42 R N 0.003 120.561 120.500 0.096 0.000 2.626 42 R HA 0.648 4.988 4.340 0.000 0.000 0.274 42 R C -1.140 175.157 176.300 -0.006 0.000 1.031 42 R CA -0.583 55.527 56.100 0.017 0.000 0.898 42 R CB 2.433 32.665 30.300 -0.113 0.000 1.222 42 R HN 0.904 nan 8.270 nan 0.000 0.455 43 T N -1.034 113.510 114.554 -0.017 0.000 2.807 43 T HA 0.647 4.997 4.350 0.000 0.000 0.277 43 T C -0.583 173.958 174.700 -0.265 0.000 1.006 43 T CA -0.608 61.505 62.100 0.023 0.000 1.006 43 T CB 0.971 69.986 68.868 0.244 0.000 1.274 43 T HN 0.204 nan 8.240 nan 0.000 0.569 44 F N 0.038 120.071 119.950 0.139 0.000 2.480 44 F HA 0.610 5.137 4.527 0.000 0.000 0.329 44 F C 0.848 176.705 175.800 0.094 0.000 1.091 44 F CA -1.141 56.919 58.000 0.100 0.000 0.972 44 F CB 1.959 41.017 39.000 0.097 0.000 1.150 44 F HN 0.344 nan 8.300 nan 0.000 0.467 45 R N 1.270 121.895 120.500 0.209 0.000 2.396 45 R HA 0.278 4.618 4.340 0.000 0.000 0.292 45 R C 1.011 177.344 176.300 0.055 0.000 1.240 45 R CA -0.359 55.818 56.100 0.129 0.000 1.270 45 R CB 1.019 31.332 30.300 0.022 0.000 1.108 45 R HN 1.003 nan 8.270 nan 0.000 0.573 46 G N 1.961 110.842 108.800 0.135 0.000 2.443 46 G HA2 -0.274 3.687 3.960 0.000 0.000 0.219 46 G HA3 -0.274 3.687 3.960 0.000 0.000 0.219 46 G C 1.225 176.156 174.900 0.052 0.000 1.131 46 G CA 0.391 45.549 45.100 0.097 0.000 0.775 46 G HN 0.716 nan 8.290 nan 0.000 0.547 47 H N 0.525 119.637 119.070 0.069 0.000 2.546 47 H HA -0.026 4.530 4.556 0.000 0.000 0.277 47 H C 1.854 177.212 175.328 0.050 0.000 1.004 47 H CA 1.551 57.631 56.048 0.054 0.000 1.231 47 H CB -0.625 29.164 29.762 0.045 0.000 1.382 47 H HN 0.392 nan 8.280 nan 0.000 0.580 48 T N -2.452 111.875 114.554 -0.378 0.000 3.081 48 T HA 0.572 4.922 4.350 0.000 0.000 0.250 48 T C 0.779 175.427 174.700 -0.087 0.000 1.100 48 T CA 0.102 62.056 62.100 -0.243 0.000 1.038 48 T CB 0.221 68.911 68.868 -0.297 0.000 0.962 48 T HN 0.559 nan 8.240 nan 0.000 0.516 49 A N -0.342 122.451 122.820 -0.044 0.000 2.606 49 A HA 0.886 5.206 4.320 0.000 0.000 0.293 49 A C 0.943 178.560 177.584 0.056 0.000 1.082 49 A CA -0.357 51.675 52.037 -0.008 0.000 0.685 49 A CB 0.694 19.666 19.000 -0.046 0.000 1.284 49 A HN 0.271 nan 8.150 nan 0.000 0.408 50 A N 0.333 123.221 122.820 0.113 0.000 1.975 50 A HA 0.588 4.908 4.320 0.000 0.000 0.215 50 A C 0.469 178.259 177.584 0.343 0.000 1.170 50 A CA 1.688 53.860 52.037 0.226 0.000 0.656 50 A CB -0.393 18.793 19.000 0.309 0.000 0.821 50 A HN 1.919 nan 8.150 nan 0.000 0.449 51 F N -3.857 116.104 119.950 0.017 0.000 2.858 51 F HA 0.673 5.200 4.527 0.000 0.000 0.319 51 F C -1.564 174.249 175.800 0.021 0.000 1.166 51 F CA -1.590 56.420 58.000 0.016 0.000 0.899 51 F CB 0.800 39.807 39.000 0.012 0.000 1.332 51 F HN -0.161 nan 8.300 nan 0.000 0.461 52 I N 1.830 122.356 120.570 -0.073 0.000 2.362 52 I HA 0.256 4.426 4.170 0.000 0.000 0.289 52 I C -1.095 174.997 176.117 -0.042 0.000 0.994 52 I CA -0.523 60.671 61.300 -0.177 0.000 1.158 52 I CB 1.467 39.451 38.000 -0.027 0.000 1.315 52 I HN 0.503 nan 8.210 nan 0.000 0.451 53 D N 7.021 127.309 120.400 -0.185 0.000 2.453 53 D HA 0.211 4.851 4.640 0.000 0.000 0.223 53 D C 1.003 177.327 176.300 0.039 0.000 1.183 53 D CA -0.012 54.026 54.000 0.062 0.000 0.933 53 D CB 0.860 41.695 40.800 0.058 0.000 1.038 53 D HN 0.467 nan 8.370 nan 0.000 0.513 54 L N 2.028 123.291 121.223 0.067 0.000 2.012 54 L HA -0.183 4.157 4.340 0.000 0.000 0.210 54 L C 1.773 178.667 176.870 0.039 0.000 1.073 54 L CA 1.238 56.107 54.840 0.048 0.000 0.748 54 L CB -0.373 41.720 42.059 0.056 0.000 0.891 54 L HN 0.373 nan 8.230 nan 0.000 0.431 55 S N -0.885 114.842 115.700 0.046 0.000 2.526 55 S HA 0.352 4.822 4.470 0.000 0.000 0.245 55 S C 0.481 175.103 174.600 0.037 0.000 1.103 55 S CA -0.368 57.854 58.200 0.036 0.000 1.095 55 S CB 0.030 63.251 63.200 0.035 0.000 0.826 55 S HN 0.234 nan 8.310 nan 0.000 0.468 56 G N 1.783 110.604 108.800 0.035 0.000 2.508 56 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 56 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 56 G C -2.880 172.029 174.900 0.015 0.000 1.389 56 G CA -1.866 43.253 45.100 0.032 0.000 1.050 56 G HN 0.341 nan 8.290 nan 0.000 0.522 57 P HA 0.161 nan 4.420 nan 0.000 0.271 57 P C 0.650 177.947 177.300 -0.005 0.000 1.226 57 P CA -0.226 62.877 63.100 0.004 0.000 0.765 57 P CB 1.280 32.983 31.700 0.005 0.000 0.835 58 K N 3.524 123.921 120.400 -0.005 0.000 2.089 58 K HA -0.274 4.046 4.320 0.000 0.000 0.210 58 K C 0.844 177.437 176.600 -0.013 0.000 1.048 58 K CA 2.472 58.754 56.287 -0.008 0.000 0.926 58 K CB -0.221 32.274 32.500 -0.009 0.000 0.714 58 K HN 0.474 nan 8.250 nan 0.000 0.448 59 D N -0.238 120.155 120.400 -0.012 0.000 2.183 59 D HA -0.146 4.494 4.640 0.000 0.000 0.203 59 D C 1.424 177.711 176.300 -0.021 0.000 0.969 59 D CA 1.083 55.074 54.000 -0.014 0.000 0.842 59 D CB -0.172 40.622 40.800 -0.010 0.000 0.957 59 D HN 0.436 nan 8.370 nan 0.000 0.484 60 E N 0.454 120.639 120.200 -0.025 0.000 2.028 60 E HA -0.115 4.235 4.350 0.000 0.000 0.191 60 E C 2.304 178.868 176.600 -0.059 0.000 0.988 60 E CA 0.990 57.365 56.400 -0.042 0.000 0.799 60 E CB -0.024 29.651 29.700 -0.043 0.000 0.755 60 E HN 0.134 nan 8.360 nan 0.000 0.447 61 V N 0.946 120.830 119.914 -0.050 0.000 2.287 61 V HA -0.274 3.847 4.120 0.000 0.000 0.248 61 V C 2.429 178.502 176.094 -0.035 0.000 1.053 61 V CA 1.982 64.252 62.300 -0.050 0.000 1.027 61 V CB -0.563 31.244 31.823 -0.026 0.000 0.646 61 V HN 0.254 nan 8.190 nan 0.000 0.447 62 S N -0.383 115.303 115.700 -0.023 0.000 2.382 62 S HA -0.166 4.304 4.470 0.000 0.000 0.228 62 S C 2.100 176.689 174.600 -0.018 0.000 1.027 62 S CA 1.552 59.743 58.200 -0.015 0.000 0.991 62 S CB -0.300 62.892 63.200 -0.013 0.000 0.823 62 S HN 0.619 nan 8.310 nan 0.000 0.469 63 A N 1.327 124.131 122.820 -0.027 0.000 1.873 63 A HA 0.243 4.563 4.320 0.000 0.000 0.215 63 A C 2.474 180.036 177.584 -0.037 0.000 1.186 63 A CA 1.757 53.777 52.037 -0.029 0.000 0.616 63 A CB -1.423 17.559 19.000 -0.030 0.000 0.823 63 A HN 0.721 nan 8.150 nan 0.000 0.442 64 A N -0.100 122.686 122.820 -0.057 0.000 1.883 64 A HA -0.113 4.207 4.320 0.000 0.000 0.217 64 A C 2.184 179.748 177.584 -0.034 0.000 1.186 64 A CA 1.635 53.629 52.037 -0.071 0.000 0.624 64 A CB -0.731 18.192 19.000 -0.128 0.000 0.822 64 A HN 0.476 nan 8.150 nan 0.000 0.444 65 L N -0.549 120.664 121.223 -0.016 0.000 2.079 65 L HA -0.212 4.128 4.340 0.000 0.000 0.210 65 L C 2.072 178.946 176.870 0.006 0.000 1.081 65 L CA 1.483 56.332 54.840 0.015 0.000 0.752 65 L CB -0.653 41.420 42.059 0.024 0.000 0.896 65 L HN 0.327 nan 8.230 nan 0.000 0.433 66 D N -0.295 120.102 120.400 -0.006 0.000 2.144 66 D HA -0.135 4.505 4.640 0.000 0.000 0.200 66 D C 2.339 178.631 176.300 -0.014 0.000 0.978 66 D CA 0.953 54.948 54.000 -0.009 0.000 0.833 66 D CB -0.077 40.718 40.800 -0.009 0.000 0.961 66 D HN 0.197 nan 8.370 nan 0.000 0.470 67 R N 0.268 120.755 120.500 -0.022 0.000 2.073 67 R HA -0.096 4.244 4.340 0.000 0.000 0.234 67 R C 2.343 178.621 176.300 -0.037 0.000 1.134 67 R CA 1.382 57.460 56.100 -0.036 0.000 0.952 67 R CB -0.188 30.083 30.300 -0.049 0.000 0.850 67 R HN 0.240 nan 8.270 nan 0.000 0.433 68 V N -1.838 118.072 119.914 -0.008 0.000 2.951 68 V HA 0.103 4.223 4.120 0.000 0.000 0.255 68 V C 0.852 176.965 176.094 0.032 0.000 1.088 68 V CA 0.459 62.781 62.300 0.036 0.000 1.109 68 V CB -0.041 31.852 31.823 0.115 0.000 0.724 68 V HN 0.016 nan 8.190 nan 0.000 0.471 69 M N 2.914 122.498 119.600 -0.027 0.000 2.180 69 M HA 0.404 4.884 4.480 0.000 0.000 0.358 69 M C 0.658 176.910 176.300 -0.079 0.000 1.233 69 M CA 0.271 55.494 55.300 -0.128 0.000 1.114 69 M CB 0.852 33.381 32.600 -0.120 0.000 1.594 69 M HN 0.631 nan 8.290 nan 0.000 0.467 70 S N 2.153 117.799 115.700 -0.090 0.000 2.587 70 S HA 0.167 4.637 4.470 0.000 0.000 0.260 70 S C -0.052 174.539 174.600 -0.015 0.000 1.353 70 S CA -0.614 57.575 58.200 -0.019 0.000 0.995 70 S CB 0.536 63.747 63.200 0.019 0.000 0.912 70 S HN 0.603 nan 8.310 nan 0.000 0.568 71 D N 0.770 121.179 120.400 0.015 0.000 2.361 71 D HA 0.133 4.773 4.640 0.000 0.000 0.239 71 D C 0.245 176.567 176.300 0.036 0.000 1.200 71 D CA -0.025 53.989 54.000 0.022 0.000 0.915 71 D CB 0.161 40.980 40.800 0.032 0.000 1.170 71 D HN 0.760 nan 8.370 nan 0.000 0.444 72 E N 0.293 120.515 120.200 0.036 0.000 2.366 72 E HA 0.114 4.464 4.350 0.000 0.000 0.266 72 E C -0.396 176.262 176.600 0.097 0.000 1.015 72 E CA -0.176 56.256 56.400 0.054 0.000 0.906 72 E CB 0.378 30.097 29.700 0.033 0.000 0.979 72 E HN 0.256 nan 8.360 nan 0.000 0.443 73 I N 4.793 125.459 120.570 0.161 0.000 2.342 73 I HA 0.137 4.307 4.170 0.000 0.000 0.291 73 I C -0.617 175.650 176.117 0.250 0.000 1.010 73 I CA -0.564 60.866 61.300 0.217 0.000 1.308 73 I CB 1.366 39.552 38.000 0.311 0.000 1.400 73 I HN 0.235 nan 8.210 nan 0.000 0.488 74 V N 7.621 127.647 119.914 0.185 0.000 2.448 74 V HA 0.392 4.512 4.120 0.000 0.000 0.295 74 V C 0.059 176.256 176.094 0.173 0.000 1.025 74 V CA -0.656 61.750 62.300 0.176 0.000 0.859 74 V CB 1.681 33.567 31.823 0.104 0.000 0.988 74 V HN 0.467 nan 8.190 nan 0.000 0.431 75 L N 4.263 125.615 121.223 0.214 0.000 2.312 75 L HA 0.466 4.806 4.340 0.000 0.000 0.281 75 L C 0.305 177.240 176.870 0.108 0.000 1.070 75 L CA -0.653 54.278 54.840 0.153 0.000 0.805 75 L CB 0.979 43.142 42.059 0.173 0.000 1.174 75 L HN 0.587 nan 8.230 nan 0.000 0.434 76 D N 2.109 122.554 120.400 0.075 0.000 2.352 76 D HA -0.001 4.640 4.640 0.000 0.000 0.238 76 D C 0.323 176.656 176.300 0.055 0.000 1.286 76 D CA -0.160 53.875 54.000 0.057 0.000 0.923 76 D CB 0.555 41.381 40.800 0.044 0.000 1.146 76 D HN 0.486 nan 8.370 nan 0.000 0.471 77 E N -0.517 119.709 120.200 0.044 0.000 2.383 77 E HA 0.241 4.591 4.350 0.000 0.000 0.264 77 E C 0.825 177.443 176.600 0.031 0.000 1.050 77 E CA 0.087 56.510 56.400 0.038 0.000 0.896 77 E CB 0.897 30.616 29.700 0.032 0.000 0.982 77 E HN 0.641 nan 8.360 nan 0.000 0.424 78 G N 2.601 111.417 108.800 0.026 0.000 2.253 78 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 78 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 78 G C 0.081 174.989 174.900 0.013 0.000 0.998 78 G CA 0.446 45.557 45.100 0.019 0.000 0.621 78 G HN 0.593 nan 8.290 nan 0.000 0.524 79 E N 0.830 121.038 120.200 0.014 0.000 2.313 79 E HA 0.608 4.958 4.350 0.000 0.000 0.272 79 E C 0.353 176.917 176.600 -0.059 0.000 1.038 79 E CA 0.108 56.505 56.400 -0.005 0.000 0.863 79 E CB 1.416 31.125 29.700 0.015 0.000 1.060 79 E HN 0.626 nan 8.360 nan 0.000 0.402 80 A N 2.669 125.390 122.820 -0.165 0.000 2.325 80 A HA 0.457 4.777 4.320 0.000 0.000 0.333 80 A C -1.204 176.094 177.584 -0.476 0.000 1.155 80 A CA -0.545 51.269 52.037 -0.373 0.000 0.814 80 A CB 0.522 19.134 19.000 -0.648 0.000 1.206 80 A HN 0.606 nan 8.150 nan 0.000 0.482 81 F N 1.896 121.471 119.950 -0.624 0.000 2.405 81 F HA 0.553 5.080 4.527 0.000 0.000 0.355 81 F C -0.996 174.444 175.800 -0.601 0.000 1.121 81 F CA -0.274 57.339 58.000 -0.644 0.000 1.112 81 F CB 0.553 38.941 39.000 -1.019 0.000 1.126 81 F HN 0.515 nan 8.300 nan 0.000 0.481 82 Y N 7.135 127.094 120.300 -0.569 0.000 2.425 82 Y HA 0.342 4.892 4.550 0.000 0.000 0.347 82 Y C -0.341 175.325 175.900 -0.390 0.000 0.976 82 Y CA -0.675 57.182 58.100 -0.405 0.000 1.190 82 Y CB 0.802 39.049 38.460 -0.355 0.000 1.136 82 Y HN 0.456 nan 8.280 nan 0.000 0.517 83 L N 5.832 127.015 121.223 -0.068 0.000 2.270 83 L HA 0.295 4.635 4.340 0.000 0.000 0.286 83 L C -0.260 176.533 176.870 -0.129 0.000 1.059 83 L CA -0.174 54.699 54.840 0.055 0.000 0.839 83 L CB -0.411 41.714 42.059 0.108 0.000 1.221 83 L HN 0.555 nan 8.230 nan 0.000 0.431 84 H N 5.007 124.091 119.070 0.023 0.000 2.551 84 H HA 0.265 4.821 4.556 0.000 0.000 0.358 84 H C -2.170 173.117 175.328 -0.068 0.000 1.151 84 H CA -1.705 54.331 56.048 -0.020 0.000 1.374 84 H CB 0.713 30.463 29.762 -0.019 0.000 1.473 84 H HN 0.414 nan 8.280 nan 0.000 0.574 85 P HA -0.053 nan 4.420 nan 0.000 0.262 85 P C 0.855 178.102 177.300 -0.088 0.000 1.182 85 P CA 1.310 64.362 63.100 -0.081 0.000 0.761 85 P CB 0.271 31.953 31.700 -0.031 0.000 0.795 86 G N 1.238 109.880 108.800 -0.263 0.000 2.179 86 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 86 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 86 G C -0.035 174.870 174.900 0.008 0.000 0.977 86 G CA -0.282 44.752 45.100 -0.110 0.000 0.641 86 G HN 0.516 nan 8.290 nan 0.000 0.533 87 E N -0.410 119.755 120.200 -0.059 0.000 2.179 87 E HA 0.617 4.967 4.350 0.000 0.000 0.275 87 E C -0.350 176.377 176.600 0.210 0.000 0.945 87 E CA -0.894 55.584 56.400 0.131 0.000 0.792 87 E CB 2.220 32.031 29.700 0.185 0.000 1.125 87 E HN 0.264 nan 8.360 nan 0.000 0.397 88 L N 1.983 123.405 121.223 0.332 0.000 2.295 88 L HA 0.626 4.966 4.340 0.000 0.000 0.285 88 L C -0.898 176.277 176.870 0.509 0.000 1.035 88 L CA -0.249 54.829 54.840 0.396 0.000 0.806 88 L CB 1.218 43.398 42.059 0.202 0.000 1.214 88 L HN 0.595 nan 8.230 nan 0.000 0.426 89 A N 5.349 128.462 122.820 0.488 0.000 2.498 89 A HA 0.763 5.083 4.320 0.000 0.000 0.298 89 A C -1.488 176.247 177.584 0.252 0.000 1.075 89 A CA -0.695 51.605 52.037 0.439 0.000 0.714 89 A CB 1.212 20.455 19.000 0.404 0.000 1.299 89 A HN 0.665 nan 8.150 nan 0.000 0.407 90 L N 1.016 122.302 121.223 0.105 0.000 2.325 90 L HA 0.760 5.100 4.340 0.000 0.000 0.279 90 L C 0.519 177.266 176.870 -0.204 0.000 1.054 90 L CA -0.312 54.483 54.840 -0.075 0.000 0.804 90 L CB 1.553 43.560 42.059 -0.087 0.000 1.200 90 L HN 0.933 nan 8.230 nan 0.000 0.436 91 A N 2.703 125.271 122.820 -0.420 0.000 2.504 91 A HA 0.877 5.197 4.320 0.000 0.000 0.285 91 A C -1.458 175.827 177.584 -0.497 0.000 1.261 91 A CA -0.546 51.128 52.037 -0.605 0.000 0.741 91 A CB 2.112 20.738 19.000 -0.623 0.000 1.327 91 A HN 0.398 nan 8.150 nan 0.000 0.441 92 V N -0.052 119.577 119.914 -0.474 0.000 3.007 92 V HA 0.686 4.806 4.120 0.000 0.000 0.311 92 V C 0.134 176.100 176.094 -0.215 0.000 1.120 92 V CA 0.182 62.306 62.300 -0.293 0.000 0.980 92 V CB 2.354 34.041 31.823 -0.226 0.000 1.033 92 V HN 1.497 nan 8.190 nan 0.000 0.429 93 T N 3.049 117.523 114.554 -0.133 0.000 2.918 93 T HA 0.217 4.567 4.350 0.000 0.000 0.302 93 T C 0.959 175.632 174.700 -0.046 0.000 1.045 93 T CA 0.065 62.125 62.100 -0.067 0.000 1.114 93 T CB 1.100 69.948 68.868 -0.033 0.000 0.965 93 T HN 0.689 nan 8.240 nan 0.000 0.540 94 L N 0.904 122.114 121.223 -0.022 0.000 2.046 94 L HA 0.135 4.476 4.340 0.000 0.000 0.208 94 L C 0.806 177.680 176.870 0.006 0.000 1.077 94 L CA 1.677 56.512 54.840 -0.008 0.000 0.747 94 L CB -1.172 40.892 42.059 0.008 0.000 0.896 94 L HN 0.777 nan 8.230 nan 0.000 0.432 95 E N -0.134 120.077 120.200 0.019 0.000 2.354 95 E HA 0.232 4.582 4.350 0.000 0.000 0.269 95 E C -0.130 176.500 176.600 0.050 0.000 1.036 95 E CA 0.103 56.524 56.400 0.036 0.000 0.876 95 E CB 0.810 30.540 29.700 0.050 0.000 1.009 95 E HN 0.162 nan 8.360 nan 0.000 0.416 96 S N 1.770 117.501 115.700 0.051 0.000 2.525 96 S HA 0.489 4.959 4.470 0.000 0.000 0.278 96 S C -0.739 173.915 174.600 0.091 0.000 1.234 96 S CA -0.742 57.500 58.200 0.069 0.000 1.058 96 S CB 0.472 63.687 63.200 0.025 0.000 0.983 96 S HN 0.265 nan 8.310 nan 0.000 0.495 97 V N 4.153 124.161 119.914 0.156 0.000 2.604 97 V HA 0.546 4.666 4.120 0.000 0.000 0.305 97 V C -0.226 175.960 176.094 0.155 0.000 1.043 97 V CA -0.695 61.716 62.300 0.185 0.000 0.888 97 V CB 2.116 34.102 31.823 0.271 0.000 0.995 97 V HN 0.920 nan 8.190 nan 0.000 0.429 98 T N 5.977 120.587 114.554 0.093 0.000 2.809 98 T HA 0.637 4.987 4.350 0.000 0.000 0.284 98 T C -0.563 174.188 174.700 0.084 0.000 0.992 98 T CA -0.323 61.805 62.100 0.046 0.000 0.957 98 T CB 0.870 69.731 68.868 -0.012 0.000 0.942 98 T HN 0.354 nan 8.240 nan 0.000 0.439 99 L N 5.607 126.904 121.223 0.123 0.000 2.325 99 L HA 0.559 4.899 4.340 0.000 0.000 0.278 99 L C -1.946 174.986 176.870 0.104 0.000 1.023 99 L CA -2.409 52.503 54.840 0.120 0.000 0.811 99 L CB 1.873 44.020 42.059 0.147 0.000 1.249 99 L HN 0.353 nan 8.230 nan 0.000 0.431 100 P HA 0.114 nan 4.420 nan 0.000 0.279 100 P C 0.090 177.457 177.300 0.111 0.000 1.282 100 P CA -0.417 62.749 63.100 0.110 0.000 0.788 100 P CB 1.011 32.798 31.700 0.145 0.000 1.139 101 A N 0.461 123.335 122.820 0.091 0.000 2.121 101 A HA -0.117 4.204 4.320 0.000 0.000 0.218 101 A C 1.151 178.790 177.584 0.092 0.000 1.154 101 A CA 1.581 53.667 52.037 0.082 0.000 0.679 101 A CB -1.117 17.919 19.000 0.061 0.000 0.795 101 A HN 0.655 nan 8.150 nan 0.000 0.458 102 D N -1.594 118.882 120.400 0.126 0.000 2.501 102 D HA 0.352 4.992 4.640 0.000 0.000 0.226 102 D C -0.293 176.108 176.300 0.168 0.000 1.198 102 D CA -0.200 53.888 54.000 0.145 0.000 0.830 102 D CB -0.000 40.898 40.800 0.164 0.000 1.014 102 D HN 0.206 nan 8.370 nan 0.000 0.496 103 L N 0.373 121.671 121.223 0.124 0.000 2.431 103 L HA 0.521 4.861 4.340 0.000 0.000 0.266 103 L C -1.514 175.361 176.870 0.008 0.000 0.978 103 L CA -1.108 53.765 54.840 0.054 0.000 0.822 103 L CB 2.379 44.454 42.059 0.028 0.000 1.310 103 L HN -0.111 nan 8.230 nan 0.000 0.409 104 V N 3.826 123.710 119.914 -0.050 0.000 2.581 104 V HA 0.948 5.068 4.120 0.000 0.000 0.303 104 V C 0.097 175.982 176.094 -0.349 0.000 1.041 104 V CA 0.156 62.312 62.300 -0.241 0.000 0.907 104 V CB 1.728 33.364 31.823 -0.312 0.000 0.994 104 V HN 0.875 nan 8.190 nan 0.000 0.442 105 G N 4.304 112.768 108.800 -0.560 0.000 2.454 105 G HA2 0.662 4.622 3.960 0.000 0.000 0.329 105 G HA3 0.662 4.622 3.960 0.000 0.000 0.329 105 G C -1.973 172.289 174.900 -1.063 0.000 1.177 105 G CA -0.663 44.052 45.100 -0.643 0.000 0.951 105 G HN 0.755 nan 8.290 nan 0.000 0.485 106 W N 0.709 121.737 121.300 -0.455 0.000 2.968 106 W HA 0.437 5.097 4.660 0.000 0.000 0.337 106 W C -0.723 175.603 176.519 -0.322 0.000 1.060 106 W CA -0.818 56.271 57.345 -0.427 0.000 1.240 106 W CB 2.036 31.287 29.460 -0.347 0.000 1.370 106 W HN 0.448 nan 8.180 nan 0.000 0.459 107 L N 5.270 126.471 121.223 -0.038 0.000 2.290 107 L HA 0.500 4.840 4.340 0.000 0.000 0.284 107 L C -0.453 176.514 176.870 0.162 0.000 1.078 107 L CA 0.542 55.383 54.840 0.001 0.000 0.815 107 L CB 0.120 42.139 42.059 -0.066 0.000 1.162 107 L HN 0.300 nan 8.230 nan 0.000 0.435 108 D N 3.236 123.713 120.400 0.129 0.000 2.374 108 D HA 0.553 5.193 4.640 0.000 0.000 0.239 108 D C 0.041 176.419 176.300 0.129 0.000 0.991 108 D CA -0.284 53.811 54.000 0.157 0.000 0.960 108 D CB 1.685 42.538 40.800 0.088 0.000 1.284 108 D HN 0.684 nan 8.370 nan 0.000 0.512 109 G N -0.324 108.541 108.800 0.108 0.000 2.510 109 G HA2 0.480 4.440 3.960 0.000 0.000 0.280 109 G HA3 0.480 4.440 3.960 0.000 0.000 0.280 109 G C -0.364 174.564 174.900 0.047 0.000 1.386 109 G CA -0.560 44.585 45.100 0.075 0.000 1.047 109 G HN 0.253 nan 8.290 nan 0.000 0.527 110 R N -0.610 119.910 120.500 0.034 0.000 2.562 110 R HA 0.367 4.707 4.340 0.000 0.000 0.298 110 R C 1.011 177.316 176.300 0.008 0.000 0.961 110 R CA -0.432 55.680 56.100 0.020 0.000 0.881 110 R CB 1.851 32.163 30.300 0.020 0.000 1.159 110 R HN 0.513 nan 8.270 nan 0.000 0.450 111 S N 1.141 116.843 115.700 0.003 0.000 2.387 111 S HA -0.181 4.289 4.470 0.000 0.000 0.230 111 S C 1.515 176.112 174.600 -0.006 0.000 1.035 111 S CA 2.023 60.221 58.200 -0.003 0.000 1.014 111 S CB 0.038 63.236 63.200 -0.003 0.000 0.836 111 S HN 0.657 nan 8.310 nan 0.000 0.466 112 S N 0.939 116.637 115.700 -0.004 0.000 2.400 112 S HA 0.018 4.488 4.470 0.000 0.000 0.232 112 S C 1.664 176.255 174.600 -0.014 0.000 1.025 112 S CA 1.285 59.480 58.200 -0.008 0.000 0.993 112 S CB -0.302 62.895 63.200 -0.005 0.000 0.808 112 S HN 0.484 nan 8.310 nan 0.000 0.478 113 L N 0.423 121.638 121.223 -0.014 0.000 2.202 113 L HA 0.124 4.464 4.340 0.000 0.000 0.205 113 L C 2.725 179.580 176.870 -0.025 0.000 1.083 113 L CA 0.770 55.595 54.840 -0.026 0.000 0.790 113 L CB -0.648 41.397 42.059 -0.025 0.000 0.942 113 L HN 0.274 nan 8.230 nan 0.000 0.452 114 A N 0.650 123.461 122.820 -0.015 0.000 1.908 114 A HA -0.201 4.119 4.320 0.000 0.000 0.218 114 A C 2.295 179.870 177.584 -0.016 0.000 1.181 114 A CA 1.435 53.463 52.037 -0.015 0.000 0.627 114 A CB -0.484 18.508 19.000 -0.014 0.000 0.818 114 A HN 0.327 nan 8.150 nan 0.000 0.445 115 R N -0.707 119.784 120.500 -0.015 0.000 2.328 115 R HA 0.094 4.434 4.340 0.000 0.000 0.207 115 R C 0.934 177.223 176.300 -0.018 0.000 1.056 115 R CA 0.687 56.778 56.100 -0.015 0.000 1.016 115 R CB -0.269 30.023 30.300 -0.013 0.000 0.872 115 R HN 0.506 nan 8.270 nan 0.000 0.471 116 L N -1.290 119.918 121.223 -0.024 0.000 2.640 116 L HA 0.284 4.624 4.340 0.000 0.000 0.230 116 L C 1.093 177.941 176.870 -0.036 0.000 1.123 116 L CA 0.221 55.042 54.840 -0.031 0.000 0.900 116 L CB 0.721 42.756 42.059 -0.040 0.000 1.146 116 L HN 0.363 nan 8.230 nan 0.000 0.484 117 G N 0.846 109.630 108.800 -0.028 0.000 2.176 117 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 117 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 117 G C -0.107 174.779 174.900 -0.024 0.000 0.986 117 G CA -0.218 44.868 45.100 -0.022 0.000 0.643 117 G HN 0.135 nan 8.290 nan 0.000 0.522 118 L N 2.329 123.530 121.223 -0.037 0.000 2.385 118 L HA 0.706 5.046 4.340 0.000 0.000 0.281 118 L C 0.750 177.629 176.870 0.016 0.000 1.106 118 L CA -0.092 54.724 54.840 -0.039 0.000 0.856 118 L CB 0.254 42.255 42.059 -0.097 0.000 1.186 118 L HN 0.243 nan 8.230 nan 0.000 0.453 119 M N 5.581 125.226 119.600 0.074 0.000 2.188 119 M HA 0.209 4.689 4.480 0.000 0.000 0.357 119 M C 1.040 177.448 176.300 0.180 0.000 1.204 119 M CA -0.487 54.853 55.300 0.066 0.000 1.095 119 M CB 1.458 34.100 32.600 0.070 0.000 1.604 119 M HN 0.579 nan 8.290 nan 0.000 0.464 120 V N -0.435 119.555 119.914 0.128 0.000 3.650 120 V HA 0.180 4.300 4.120 0.000 0.000 0.271 120 V C -0.004 176.176 176.094 0.143 0.000 1.281 120 V CA 0.718 63.174 62.300 0.260 0.000 1.120 120 V CB -1.332 30.644 31.823 0.256 0.000 0.856 120 V HN 1.041 nan 8.190 nan 0.000 0.443 121 H N -3.053 116.053 119.070 0.060 0.000 2.990 121 H HA 0.751 5.307 4.556 0.000 0.000 0.336 121 H C -1.357 173.975 175.328 0.008 0.000 1.306 121 H CA -0.809 55.241 56.048 0.005 0.000 1.118 121 H CB 1.798 31.555 29.762 -0.009 0.000 1.856 121 H HN -0.192 nan 8.280 nan 0.000 0.538 122 V N 2.456 122.466 119.914 0.160 0.000 2.572 122 V HA 0.199 4.319 4.120 0.000 0.000 0.274 122 V C 0.523 176.693 176.094 0.126 0.000 1.075 122 V CA 0.418 62.750 62.300 0.054 0.000 1.237 122 V CB -0.320 31.509 31.823 0.008 0.000 1.517 122 V HN 1.346 nan 8.190 nan 0.000 0.616 123 T N -1.422 113.295 114.554 0.272 0.000 6.157 123 T HA -0.224 4.126 4.350 0.000 0.000 0.281 123 T C 0.131 174.913 174.700 0.138 0.000 2.039 123 T CA 1.173 63.384 62.100 0.185 0.000 3.312 123 T CB -1.831 67.076 68.868 0.066 0.000 1.589 123 T HN 1.704 nan 8.240 nan 0.000 1.129 124 A N 1.299 124.189 122.820 0.116 0.000 2.360 124 A HA 0.760 5.080 4.320 0.000 0.000 0.309 124 A C 0.294 177.828 177.584 -0.083 0.000 1.311 124 A CA -0.104 51.950 52.037 0.029 0.000 0.805 124 A CB 0.328 19.317 19.000 -0.018 0.000 1.144 124 A HN 1.175 nan 8.150 nan 0.000 0.486 125 H N 0.271 119.149 119.070 -0.320 0.000 3.052 125 H HA 0.416 4.972 4.556 0.000 0.000 0.257 125 H C 0.343 175.522 175.328 -0.248 0.000 1.193 125 H CA -0.458 55.331 56.048 -0.432 0.000 1.072 125 H CB 0.204 29.484 29.762 -0.804 0.000 1.685 125 H HN 0.497 nan 8.280 nan 0.000 0.630 126 R N 1.813 122.020 120.500 -0.488 0.000 2.349 126 R HA 0.286 4.626 4.340 0.000 0.000 0.299 126 R C -0.899 174.964 176.300 -0.728 0.000 1.027 126 R CA -0.741 54.872 56.100 -0.813 0.000 0.958 126 R CB 0.693 30.560 30.300 -0.720 0.000 1.047 126 R HN 0.227 nan 8.270 nan 0.000 0.468 127 I N 4.188 124.268 120.570 -0.816 0.000 2.330 127 I HA 0.216 4.386 4.170 0.000 0.000 0.289 127 I C 0.013 175.812 176.117 -0.531 0.000 1.001 127 I CA -0.681 60.191 61.300 -0.713 0.000 1.193 127 I CB 1.134 38.777 38.000 -0.594 0.000 1.345 127 I HN 0.553 nan 8.210 nan 0.000 0.461 128 D N 8.168 128.319 120.400 -0.414 0.000 2.362 128 D HA 0.201 4.841 4.640 0.000 0.000 0.242 128 D C -2.156 174.131 176.300 -0.022 0.000 1.132 128 D CA -0.830 53.054 54.000 -0.193 0.000 0.907 128 D CB 0.964 41.716 40.800 -0.079 0.000 1.195 128 D HN 0.248 nan 8.370 nan 0.000 0.429 129 P HA 0.026 nan 4.420 nan 0.000 0.265 129 P C 0.781 178.170 177.300 0.148 0.000 1.193 129 P CA 0.304 63.449 63.100 0.075 0.000 0.765 129 P CB 0.590 32.328 31.700 0.062 0.000 0.823 130 G N 1.591 110.479 108.800 0.147 0.000 2.179 130 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 130 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 130 G C 0.027 175.041 174.900 0.190 0.000 0.977 130 G CA -0.220 44.972 45.100 0.154 0.000 0.641 130 G HN 0.647 nan 8.290 nan 0.000 0.533 131 W N 1.412 122.731 121.300 0.032 0.000 2.193 131 W HA 0.566 5.226 4.660 0.000 0.000 0.338 131 W C -0.199 176.322 176.519 0.003 0.000 1.310 131 W CA 0.774 58.099 57.345 -0.033 0.000 1.243 131 W CB 1.118 30.469 29.460 -0.182 0.000 1.165 131 W HN 0.346 nan 8.180 nan 0.000 0.566 132 S N 4.018 119.048 115.700 -1.116 0.000 2.736 132 S HA 0.704 5.174 4.470 0.000 0.000 0.285 132 S C -0.449 173.519 174.600 -1.053 0.000 1.163 132 S CA 0.315 58.036 58.200 -0.797 0.000 1.025 132 S CB 0.588 63.564 63.200 -0.374 0.000 1.030 132 S HN 1.090 nan 8.310 nan 0.000 0.486 133 G N 2.163 110.622 108.800 -0.569 0.000 2.352 133 G HA2 0.217 4.177 3.960 0.000 0.000 0.302 133 G HA3 0.217 4.177 3.960 0.000 0.000 0.302 133 G C -0.790 174.250 174.900 0.232 0.000 1.370 133 G CA -0.501 44.475 45.100 -0.206 0.000 0.918 133 G HN 0.893 nan 8.290 nan 0.000 0.610 134 C N -0.110 119.295 119.300 0.174 0.000 2.676 134 C HA 0.505 4.965 4.460 0.000 0.000 0.416 134 C C 1.111 176.238 174.990 0.229 0.000 1.299 134 C CA 0.034 59.150 59.018 0.164 0.000 2.048 134 C CB -0.703 27.071 27.740 0.058 0.000 2.713 134 C HN 0.509 nan 8.230 nan 0.000 0.624 135 I N 2.476 123.089 120.570 0.071 0.000 2.353 135 I HA 0.246 4.416 4.170 0.000 0.000 0.293 135 I C 0.001 176.029 176.117 -0.148 0.000 0.992 135 I CA -0.021 61.225 61.300 -0.091 0.000 1.268 135 I CB 0.946 38.843 38.000 -0.172 0.000 1.387 135 I HN 0.343 nan 8.210 nan 0.000 0.478 136 V N 7.639 127.431 119.914 -0.203 0.000 2.530 136 V HA 0.261 4.381 4.120 0.000 0.000 0.282 136 V C 0.198 176.128 176.094 -0.275 0.000 1.048 136 V CA -0.343 61.816 62.300 -0.235 0.000 0.997 136 V CB 1.081 32.768 31.823 -0.227 0.000 0.987 136 V HN 0.436 nan 8.190 nan 0.000 0.477 137 L N 5.022 126.037 121.223 -0.347 0.000 2.325 137 L HA 0.580 4.920 4.340 0.000 0.000 0.278 137 L C -0.340 176.276 176.870 -0.423 0.000 1.023 137 L CA -0.592 53.990 54.840 -0.431 0.000 0.811 137 L CB 1.523 43.158 42.059 -0.706 0.000 1.249 137 L HN 0.600 nan 8.230 nan 0.000 0.431 138 D N 3.669 123.921 120.400 -0.246 0.000 2.460 138 D HA 0.309 4.950 4.640 0.000 0.000 0.232 138 D C -0.643 175.670 176.300 0.021 0.000 1.079 138 D CA -0.140 53.813 54.000 -0.079 0.000 0.864 138 D CB 1.129 41.946 40.800 0.029 0.000 1.048 138 D HN 0.214 nan 8.370 nan 0.000 0.523 139 F N 1.640 121.654 119.950 0.108 0.000 2.396 139 F HA 0.281 4.808 4.527 0.000 0.000 0.343 139 F C -0.066 175.856 175.800 0.203 0.000 1.104 139 F CA -0.872 57.199 58.000 0.118 0.000 1.161 139 F CB 1.089 40.145 39.000 0.092 0.000 1.146 139 F HN 0.292 nan 8.300 nan 0.000 0.522 140 Y N 3.542 123.991 120.300 0.249 0.000 2.421 140 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 140 Y C -0.961 174.989 175.900 0.084 0.000 0.996 140 Y CA -1.295 56.889 58.100 0.140 0.000 1.046 140 Y CB 1.204 39.710 38.460 0.077 0.000 1.226 140 Y HN 0.491 nan 8.280 nan 0.000 0.445 141 N N 2.770 121.174 118.700 -0.493 0.000 2.462 141 N HA 0.117 4.857 4.740 0.000 0.000 0.242 141 N C -0.076 175.131 175.510 -0.506 0.000 1.010 141 N CA 0.238 53.070 53.050 -0.364 0.000 0.939 141 N CB 1.076 39.422 38.487 -0.235 0.000 1.127 141 N HN 0.656 nan 8.380 nan 0.000 0.509 142 S N 0.916 116.502 115.700 -0.191 0.000 2.577 142 S HA 0.270 4.740 4.470 0.000 0.000 0.219 142 S C 0.989 175.576 174.600 -0.021 0.000 0.962 142 S CA -0.339 57.851 58.200 -0.016 0.000 0.921 142 S CB 0.052 63.350 63.200 0.164 0.000 0.789 142 S HN 0.424 nan 8.310 nan 0.000 0.497 143 G N 1.241 110.005 108.800 -0.059 0.000 2.531 143 G HA2 0.455 4.415 3.960 0.000 0.000 0.281 143 G HA3 0.455 4.415 3.960 0.000 0.000 0.281 143 G C 0.428 175.306 174.900 -0.037 0.000 1.382 143 G CA -0.664 44.413 45.100 -0.038 0.000 1.045 143 G HN 0.123 nan 8.290 nan 0.000 0.533 144 K N -1.271 119.113 120.400 -0.027 0.000 2.352 144 K HA 0.286 4.606 4.320 0.000 0.000 0.194 144 K C 0.214 176.803 176.600 -0.018 0.000 1.038 144 K CA 0.101 56.377 56.287 -0.017 0.000 1.023 144 K CB 0.178 32.671 32.500 -0.011 0.000 0.840 144 K HN 0.163 nan 8.250 nan 0.000 0.519 145 L N 1.498 122.703 121.223 -0.030 0.000 2.342 145 L HA 0.372 4.712 4.340 0.000 0.000 0.271 145 L C -2.505 174.329 176.870 -0.060 0.000 1.008 145 L CA -2.212 52.608 54.840 -0.032 0.000 0.818 145 L CB 1.749 43.790 42.059 -0.031 0.000 1.296 145 L HN -0.193 nan 8.230 nan 0.000 0.427 146 P HA 0.154 nan 4.420 nan 0.000 0.266 146 P C -1.234 175.992 177.300 -0.123 0.000 1.195 146 P CA 0.089 63.074 63.100 -0.190 0.000 0.768 146 P CB 0.361 31.858 31.700 -0.338 0.000 0.838 147 L N 1.722 122.863 121.223 -0.137 0.000 2.325 147 L HA 0.602 4.943 4.340 0.000 0.000 0.281 147 L C 0.288 177.091 176.870 -0.112 0.000 1.004 147 L CA -1.095 53.682 54.840 -0.105 0.000 0.823 147 L CB 1.782 43.765 42.059 -0.127 0.000 1.236 147 L HN 0.303 nan 8.230 nan 0.000 0.415 148 A N 5.729 128.488 122.820 -0.102 0.000 2.310 148 A HA 0.605 4.925 4.320 0.000 0.000 0.300 148 A C -0.310 177.149 177.584 -0.209 0.000 1.269 148 A CA -0.294 51.591 52.037 -0.254 0.000 0.909 148 A CB -0.079 18.810 19.000 -0.185 0.000 1.144 148 A HN 0.668 nan 8.150 nan 0.000 0.540 149 L N 3.447 124.545 121.223 -0.207 0.000 2.289 149 L HA 0.518 4.858 4.340 0.000 0.000 0.285 149 L C 0.439 177.272 176.870 -0.062 0.000 1.049 149 L CA -0.304 54.477 54.840 -0.098 0.000 0.804 149 L CB 1.229 43.259 42.059 -0.047 0.000 1.195 149 L HN 0.712 nan 8.230 nan 0.000 0.428 150 R N 3.125 123.623 120.500 -0.004 0.000 2.562 150 R HA 0.446 4.786 4.340 0.000 0.000 0.298 150 R C -2.532 173.831 176.300 0.105 0.000 0.961 150 R CA -2.019 54.101 56.100 0.033 0.000 0.881 150 R CB 1.711 32.011 30.300 -0.000 0.000 1.159 150 R HN 0.287 nan 8.270 nan 0.000 0.450 151 P HA -0.072 nan 4.420 nan 0.000 0.263 151 P C 0.646 177.994 177.300 0.080 0.000 1.175 151 P CA 1.178 64.361 63.100 0.137 0.000 0.761 151 P CB 0.583 32.363 31.700 0.135 0.000 0.794 152 G N 1.874 110.714 108.800 0.066 0.000 2.234 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 152 G C 0.263 175.189 174.900 0.044 0.000 0.997 152 G CA 0.254 45.382 45.100 0.047 0.000 0.623 152 G HN 0.675 nan 8.290 nan 0.000 0.514 153 M N 0.797 120.428 119.600 0.050 0.000 2.245 153 M HA 0.634 5.115 4.480 0.000 0.000 0.330 153 M C 0.430 176.757 176.300 0.045 0.000 1.098 153 M CA -0.067 55.257 55.300 0.039 0.000 1.172 153 M CB 0.479 33.097 32.600 0.031 0.000 1.467 153 M HN 0.037 nan 8.290 nan 0.000 0.454 154 L N 2.762 124.006 121.223 0.035 0.000 2.361 154 L HA 0.155 4.495 4.340 0.000 0.000 0.278 154 L C 0.559 177.456 176.870 0.045 0.000 1.113 154 L CA -0.083 54.781 54.840 0.039 0.000 0.849 154 L CB 0.822 42.899 42.059 0.030 0.000 1.155 154 L HN 0.840 nan 8.230 nan 0.000 0.452 155 I N 1.295 121.905 120.570 0.065 0.000 4.456 155 I HA 0.417 4.587 4.170 0.000 0.000 0.329 155 I C 0.695 176.871 176.117 0.098 0.000 1.313 155 I CA 0.286 61.644 61.300 0.096 0.000 1.205 155 I CB 0.812 38.911 38.000 0.166 0.000 1.179 155 I HN 0.607 nan 8.210 nan 0.000 0.419 156 G N 0.060 108.903 108.800 0.072 0.000 2.490 156 G HA2 0.717 4.677 3.960 0.000 0.000 0.308 156 G HA3 0.717 4.677 3.960 0.000 0.000 0.308 156 G C -1.928 172.996 174.900 0.041 0.000 1.286 156 G CA -0.051 45.087 45.100 0.064 0.000 0.825 156 G HN 0.339 nan 8.290 nan 0.000 0.479 157 A N -0.787 122.050 122.820 0.030 0.000 2.520 157 A HA 0.799 5.119 4.320 0.000 0.000 0.298 157 A C -1.343 176.217 177.584 -0.040 0.000 1.051 157 A CA -0.480 51.561 52.037 0.006 0.000 0.690 157 A CB 1.383 20.390 19.000 0.010 0.000 1.281 157 A HN 0.880 nan 8.150 nan 0.000 0.402 158 L N 2.093 123.258 121.223 -0.096 0.000 2.322 158 L HA 0.667 5.007 4.340 0.000 0.000 0.281 158 L C 0.486 177.104 176.870 -0.420 0.000 1.014 158 L CA -0.508 54.160 54.840 -0.287 0.000 0.815 158 L CB 2.115 43.970 42.059 -0.339 0.000 1.247 158 L HN 0.900 nan 8.230 nan 0.000 0.421 159 S N 1.428 116.829 115.700 -0.497 0.000 2.689 159 S HA 0.816 5.286 4.470 0.000 0.000 0.306 159 S C -0.927 173.212 174.600 -0.770 0.000 1.104 159 S CA -0.686 57.240 58.200 -0.456 0.000 0.973 159 S CB 1.823 64.954 63.200 -0.114 0.000 1.121 159 S HN 0.287 nan 8.310 nan 0.000 0.523 160 F N -0.098 119.853 119.950 0.001 0.000 2.569 160 F HA 0.588 5.115 4.527 0.000 0.000 0.312 160 F C 0.025 175.783 175.800 -0.070 0.000 1.109 160 F CA -0.538 57.410 58.000 -0.087 0.000 0.919 160 F CB 2.224 41.089 39.000 -0.226 0.000 1.211 160 F HN 0.740 nan 8.300 nan 0.000 0.446 161 E N 4.140 124.416 120.200 0.126 0.000 2.244 161 E HA 0.432 4.782 4.350 0.000 0.000 0.260 161 E C -2.773 173.847 176.600 0.033 0.000 0.884 161 E CA -2.593 53.869 56.400 0.102 0.000 0.777 161 E CB 2.086 31.942 29.700 0.260 0.000 1.197 161 E HN 0.162 nan 8.360 nan 0.000 0.416 162 P HA -0.004 nan 4.420 nan 0.000 0.266 162 P C -0.622 176.725 177.300 0.079 0.000 1.195 162 P CA 0.294 63.418 63.100 0.039 0.000 0.768 162 P CB 0.513 32.262 31.700 0.081 0.000 0.838 163 L N 1.542 122.821 121.223 0.092 0.000 2.454 163 L HA 0.194 4.534 4.340 0.000 0.000 0.256 163 L C 1.853 178.773 176.870 0.083 0.000 1.136 163 L CA -0.206 54.684 54.840 0.084 0.000 0.804 163 L CB 0.571 42.676 42.059 0.077 0.000 1.181 163 L HN 0.411 nan 8.230 nan 0.000 0.469 164 S N -0.775 114.967 115.700 0.070 0.000 2.442 164 S HA 0.065 4.535 4.470 0.000 0.000 0.236 164 S C 0.648 175.284 174.600 0.059 0.000 1.007 164 S CA 0.468 58.704 58.200 0.060 0.000 0.965 164 S CB -0.222 63.008 63.200 0.050 0.000 0.773 164 S HN 0.892 nan 8.310 nan 0.000 0.504 165 G N 0.740 109.578 108.800 0.062 0.000 2.548 165 G HA2 0.538 4.498 3.960 0.000 0.000 0.301 165 G HA3 0.538 4.498 3.960 0.000 0.000 0.301 165 G C -3.483 171.455 174.900 0.064 0.000 1.349 165 G CA -1.147 43.988 45.100 0.059 0.000 0.792 165 G HN 0.075 nan 8.290 nan 0.000 0.481 166 P HA 0.427 nan 4.420 nan 0.000 0.271 166 P C 0.131 177.460 177.300 0.049 0.000 1.216 166 P CA 0.176 63.310 63.100 0.056 0.000 0.771 166 P CB 1.155 32.882 31.700 0.044 0.000 0.864 167 A N 3.491 126.343 122.820 0.053 0.000 2.477 167 A HA 0.125 4.445 4.320 0.000 0.000 0.246 167 A C 1.506 179.114 177.584 0.039 0.000 1.078 167 A CA -0.281 51.785 52.037 0.048 0.000 0.770 167 A CB -0.147 18.886 19.000 0.055 0.000 1.011 167 A HN 0.410 nan 8.150 nan 0.000 0.494 168 V N 2.823 122.757 119.914 0.032 0.000 2.591 168 V HA -0.027 4.094 4.120 0.000 0.000 0.249 168 V C 1.390 177.497 176.094 0.022 0.000 1.053 168 V CA 1.556 63.870 62.300 0.024 0.000 1.068 168 V CB -0.560 31.275 31.823 0.020 0.000 0.689 168 V HN 0.787 nan 8.190 nan 0.000 0.462 169 R N 0.916 121.432 120.500 0.027 0.000 2.724 169 R HA 0.290 4.630 4.340 0.000 0.000 0.284 169 R C -2.561 173.765 176.300 0.044 0.000 1.481 169 R CA -1.349 54.765 56.100 0.023 0.000 1.652 169 R CB 0.897 31.207 30.300 0.015 0.000 1.175 169 R HN 0.367 nan 8.270 nan 0.000 0.613 170 P HA -0.036 nan 4.420 nan 0.000 0.274 170 P C 0.176 177.546 177.300 0.117 0.000 1.246 170 P CA -0.371 62.788 63.100 0.098 0.000 0.795 170 P CB 0.858 32.610 31.700 0.086 0.000 1.006 171 Y N 1.775 122.110 120.300 0.059 0.000 2.224 171 Y HA -0.251 4.299 4.550 0.000 0.000 0.289 171 Y C 2.262 178.187 175.900 0.042 0.000 1.146 171 Y CA 2.444 60.594 58.100 0.082 0.000 1.182 171 Y CB -0.535 38.032 38.460 0.178 0.000 0.983 171 Y HN 0.392 nan 8.280 nan 0.000 0.524 172 N N 0.163 118.934 118.700 0.118 0.000 2.381 172 N HA -0.164 4.576 4.740 0.000 0.000 0.182 172 N C 1.413 176.896 175.510 -0.046 0.000 1.025 172 N CA 1.332 54.387 53.050 0.009 0.000 0.888 172 N CB -0.506 37.990 38.487 0.014 0.000 0.965 172 N HN 0.402 nan 8.380 nan 0.000 0.438 173 R N -0.275 120.202 120.500 -0.040 0.000 2.308 173 R HA 0.224 4.564 4.340 0.000 0.000 0.202 173 R C 0.212 176.466 176.300 -0.077 0.000 0.898 173 R CA -0.284 55.787 56.100 -0.048 0.000 1.046 173 R CB 0.456 30.743 30.300 -0.022 0.000 1.026 173 R HN 0.122 nan 8.270 nan 0.000 0.512 174 R N 1.663 122.089 120.500 -0.124 0.000 2.316 174 R HA -0.026 4.314 4.340 0.000 0.000 0.314 174 R C 1.012 177.216 176.300 -0.160 0.000 1.069 174 R CA -0.020 55.995 56.100 -0.142 0.000 0.959 174 R CB 0.777 30.959 30.300 -0.196 0.000 0.987 174 R HN 0.316 nan 8.270 nan 0.000 0.446 175 E N 1.934 122.069 120.200 -0.109 0.000 2.110 175 E HA -0.227 4.123 4.350 0.000 0.000 0.193 175 E C 0.453 176.985 176.600 -0.113 0.000 0.988 175 E CA 1.586 57.927 56.400 -0.098 0.000 0.804 175 E CB 0.020 29.680 29.700 -0.067 0.000 0.745 175 E HN 0.608 nan 8.360 nan 0.000 0.458 176 D N 1.123 121.455 120.400 -0.113 0.000 2.325 176 D HA 0.152 4.792 4.640 0.000 0.000 0.225 176 D C 0.072 176.280 176.300 -0.153 0.000 1.096 176 D CA -0.003 53.931 54.000 -0.109 0.000 0.844 176 D CB -0.067 40.689 40.800 -0.072 0.000 0.925 176 D HN 0.299 nan 8.370 nan 0.000 0.513 177 A N 0.776 123.444 122.820 -0.254 0.000 2.520 177 A HA 0.138 4.458 4.320 0.000 0.000 0.245 177 A C 1.088 178.525 177.584 -0.246 0.000 1.072 177 A CA -0.220 51.575 52.037 -0.404 0.000 0.761 177 A CB 0.448 18.857 19.000 -0.985 0.000 1.004 177 A HN 0.133 nan 8.150 nan 0.000 0.499 178 K N 1.033 121.330 120.400 -0.171 0.000 2.284 178 K HA 0.068 4.388 4.320 0.000 0.000 0.198 178 K C -0.279 176.089 176.600 -0.387 0.000 1.048 178 K CA 1.124 57.176 56.287 -0.392 0.000 0.987 178 K CB 0.199 32.216 32.500 -0.806 0.000 0.800 178 K HN 0.824 nan 8.250 nan 0.000 0.486 179 Y N 0.806 121.321 120.300 0.358 0.000 2.696 179 Y HA 0.255 4.805 4.550 0.000 0.000 0.260 179 Y C -0.297 175.841 175.900 0.396 0.000 1.165 179 Y CA -0.838 57.498 58.100 0.393 0.000 1.189 179 Y CB 0.417 39.141 38.460 0.438 0.000 1.180 179 Y HN -0.260 nan 8.280 nan 0.000 0.538 180 R N 1.572 122.282 120.500 0.350 0.000 2.502 180 R HA -0.055 4.285 4.340 0.000 0.000 0.292 180 R C 0.119 176.388 176.300 -0.051 0.000 0.998 180 R CA 0.609 56.766 56.100 0.094 0.000 1.056 180 R CB -0.290 30.011 30.300 0.003 0.000 0.939 180 R HN 0.551 nan 8.270 nan 0.000 0.411 181 N N 0.970 119.523 118.700 -0.245 0.000 2.738 181 N HA -0.252 4.488 4.740 0.000 0.000 0.249 181 N C -0.496 174.973 175.510 -0.068 0.000 1.047 181 N CA 0.509 53.446 53.050 -0.189 0.000 0.707 181 N CB -0.674 37.740 38.487 -0.120 0.000 0.937 181 N HN 0.670 nan 8.380 nan 0.000 0.545 182 Q N 0.526 120.318 119.800 -0.012 0.000 2.314 182 Q HA 0.108 4.448 4.340 0.000 0.000 0.258 182 Q C 0.403 176.439 176.000 0.060 0.000 0.954 182 Q CA 0.192 56.061 55.803 0.111 0.000 0.890 182 Q CB 0.948 29.863 28.738 0.296 0.000 1.210 182 Q HN 0.481 nan 8.270 nan 0.000 0.410 183 Q N 2.158 121.982 119.800 0.040 0.000 2.471 183 Q HA 0.273 4.613 4.340 0.000 0.000 0.259 183 Q C 0.334 176.331 176.000 -0.004 0.000 0.850 183 Q CA 0.489 56.300 55.803 0.013 0.000 0.981 183 Q CB 1.144 29.881 28.738 -0.001 0.000 1.180 183 Q HN 0.839 nan 8.270 nan 0.000 0.571 184 G N -0.118 108.677 108.800 -0.008 0.000 2.736 184 G HA2 0.537 4.497 3.960 0.000 0.000 0.229 184 G HA3 0.537 4.497 3.960 0.000 0.000 0.229 184 G C -0.826 174.035 174.900 -0.064 0.000 1.380 184 G CA -0.231 44.845 45.100 -0.040 0.000 1.040 184 G HN 0.194 nan 8.290 nan 0.000 0.568 185 A N 0.089 122.851 122.820 -0.096 0.000 2.981 185 A HA 0.488 4.808 4.320 0.000 0.000 0.280 185 A C 0.154 177.697 177.584 -0.068 0.000 1.743 185 A CA -0.214 51.750 52.037 -0.123 0.000 1.430 185 A CB -0.860 18.044 19.000 -0.160 0.000 1.085 185 A HN 0.443 nan 8.150 nan 0.000 0.597 186 V N 2.198 122.091 119.914 -0.034 0.000 2.508 186 V HA 0.340 4.460 4.120 0.000 0.000 0.281 186 V C 1.138 177.247 176.094 0.025 0.000 1.041 186 V CA 0.155 62.472 62.300 0.028 0.000 1.016 186 V CB 0.556 32.446 31.823 0.112 0.000 0.984 186 V HN 0.886 nan 8.190 nan 0.000 0.478 187 A N 4.372 127.216 122.820 0.040 0.000 2.327 187 A HA 0.430 4.750 4.320 0.000 0.000 0.255 187 A C 0.821 178.494 177.584 0.148 0.000 1.099 187 A CA 0.055 52.120 52.037 0.046 0.000 0.801 187 A CB 0.245 19.252 19.000 0.012 0.000 1.062 187 A HN 0.931 nan 8.150 nan 0.000 0.496 188 S N -0.701 115.091 115.700 0.152 0.000 2.563 188 S HA 0.045 4.515 4.470 0.000 0.000 0.294 188 S C 0.688 175.414 174.600 0.209 0.000 1.279 188 S CA 0.165 58.495 58.200 0.217 0.000 1.069 188 S CB -0.132 63.172 63.200 0.173 0.000 0.828 188 S HN 0.539 nan 8.310 nan 0.000 0.497 189 R N 3.773 124.426 120.500 0.255 0.000 2.791 189 R HA 0.250 4.590 4.340 0.000 0.000 0.357 189 R C 1.051 177.369 176.300 0.030 0.000 1.173 189 R CA -0.279 55.856 56.100 0.058 0.000 1.060 189 R CB -0.126 30.093 30.300 -0.135 0.000 1.406 189 R HN 0.653 nan 8.270 nan 0.000 0.580 190 I N 2.315 122.936 120.570 0.084 0.000 2.423 190 I HA -0.276 3.894 4.170 0.000 0.000 0.254 190 I C 1.707 177.840 176.117 0.026 0.000 1.151 190 I CA 1.625 62.962 61.300 0.063 0.000 1.421 190 I CB -0.005 38.041 38.000 0.076 0.000 1.079 190 I HN 0.273 nan 8.210 nan 0.000 0.431 191 D N 0.006 120.416 120.400 0.016 0.000 2.309 191 D HA -0.216 4.424 4.640 0.000 0.000 0.212 191 D C 1.443 177.735 176.300 -0.013 0.000 0.968 191 D CA 0.880 54.880 54.000 0.000 0.000 0.882 191 D CB -0.483 40.315 40.800 -0.003 0.000 0.918 191 D HN 0.324 nan 8.370 nan 0.000 0.503 192 K N 0.374 120.757 120.400 -0.028 0.000 2.418 192 K HA 0.043 4.363 4.320 0.000 0.000 0.195 192 K C 0.392 176.971 176.600 -0.034 0.000 1.035 192 K CA -0.091 56.169 56.287 -0.044 0.000 1.003 192 K CB -0.085 32.365 32.500 -0.083 0.000 0.793 192 K HN 0.171 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.389 120.400 -0.018 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 193 D CB 0.000 40.806 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683